SCHEMBL3141013

SCHEMBL3141013

CNc1c([N+](=O)[O-])ccc(-c2ccc(F)cc2F)c1C#N

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ATM Q13315 1/20 0.48
TDP1 Q9NUW8 1/20 0.48
ADORA1 P30542 2/20 0.42
RAB9A P51151 1/20 0.38
HSPB1 P04792 2/20 0.36
ALDH1A1 P00352 6/20 0.35
MAPT P10636 5/20 0.35
LMNA P02545 3/20 0.35
SMN1; SMN2 Q16637 3/20 0.35
ABCG2 Q9UNQ0 1/20 0.35
ADORA2A P29274 1/20 0.34
AR P10275 1/20 0.34
ABCC8 Q09428 1/20 0.34
KCNJ11 Q14654 1/20 0.34
USP10 Q14694 1/20 0.33
USP7 Q93009 1/20 0.33
USP47 Q96K76 1/20 0.33
KMT2A Q03164 2/20 0.33
KDM4E B2RXH2 1/20 0.33
GAA P10253 1/20 0.33

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL3149287 0.87 VCAM1 (0.40) ATMTDP1ADORA1RAB9AALDH1A1
SCHEMBL3144948 0.77 HSD17B10 (0.41) TDP1RAB9AALDH1A1MAPTLMNA
SCHEMBL3154023 0.77 ALDH1A1 (0.46) TDP1ADORA1RAB9AALDH1A1MAPT
SCHEMBL3145085 0.76 RAB9A (0.39) TDP1ADORA1RAB9AALDH1A1MAPT
SCHEMBL3149910 0.73 RAB9A (0.44) TDP1RAB9AALDH1A1MAPTLMNA
SCHEMBL4710342 0.73 RAB9A (0.45) TDP1RAB9AALDH1A1MAPTLMNA
SCHEMBL894368 0.73 VCAM1 (0.47) TDP1RAB9AMAPTLMNAMAPK1
SCHEMBL3143576 0.72 RAB9A (0.39) TDP1RAB9AALDH1A1MAPTSMN1; SMN2
Acetonitrile SCHEMBL28605591 0.72 TDP1 (0.79) ATMTDP1RAB9AHSPB1ALDH1A1
SCHEMBL3149206 0.71 SGMS2 (0.46) MAPTKMT2AMEN1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7687638-B2 Dipeptidyl peptidase inhibitors TAKEDA SAN DIEGO, INC. (US) 2010-03-30 US disclosed
US-7687638-B2 Dipeptidyl peptidase inhibitors TAKEDA SAN DIEGO, INC. (US) 2010-03-30 US disclosed
US-7687638-B2 Dipeptidyl peptidase inhibitors TAKEDA SAN DIEGO, INC. (US) 2010-03-30 US disclosed
WO-2005118555-A1 DIPEPTIDYL PEPTIDASE INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2005-12-15 WO disclosed
US-20050272765-A1 Dipeptidyl peptidase inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2005-12-08 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050272765-A1 Dipeptidyl peptidase inhibitors DPP3, DPP4, DPP7 ATM 4551/4885TDP1 2133/4885ADORA1 2576/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.